Ce2P3H4NO12
Alexandria ALEXAlex-ID: agm006300295 · 空间群: R3c (#161)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D4E12_8_spg161
Ce2P3H4NO12
2024-09-13 20:03:03.892097
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006300295).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006300295
data_agm006300295
_cell_length_a 10.05260
_cell_length_b 10.05260
_cell_length_c 10.05260
_cell_angle_alpha 54.51868
_cell_angle_beta 54.51868
_cell_angle_gamma 54.51868
_cell_volume 626.53708
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce1 Ce 0.84895 0.84895 0.84895 1.00000
Ce2 Ce 0.65088 0.65088 0.65088 1.00000
Ce3 Ce 0.34895 0.34895 0.34895 1.00000
Ce4 Ce 0.15088 0.15088 0.15088 1.00000
P1 P 0.25363 0.53774 0.95702 1.00000
P2 P 0.95702 0.25363 0.53774 1.00000
P3 P 0.53774 0.95702 0.25363 1.00000
P4 P 0.45702 0.03774 0.75363 1.00000
P5 P 0.03774 0.75363 0.45702 1.00000
P6 P 0.75363 0.45702 0.03774 1.00000
H1 H 0.53349 0.53349 0.53349 1.00000
H2 H 0.36515 0.56957 0.49998 1.00000
H3 H 0.49998 0.36515 0.56957 1.00000
H4 H 0.56957 0.49998 0.36515 1.00000
H5 H 0.99998 0.06957 0.86515 1.00000
H6 H 0.06957 0.86515 0.99998 1.00000
H7 H 0.86515 0.99998 0.06957 1.00000
H8 H 0.03349 0.03349 0.03349 1.00000
N1 N 0.99340 0.99340 0.99340 1.00000
N2 N 0.49340 0.49340 0.49340 1.00000
O1 O 0.74277 0.48510 0.87524 1.00000
O2 O 0.48510 0.87524 0.74277 1.00000
O3 O 0.87524 0.74277 0.48510 1.00000
O4 O 0.08654 0.70136 0.92854 1.00000
O5 O 0.41831 0.57001 0.79378 1.00000
O6 O 0.24277 0.37524 0.98510 1.00000
O7 O 0.92854 0.08654 0.70136 1.00000
O8 O 0.79378 0.41831 0.57001 1.00000
O9 O 0.57001 0.79378 0.41831 1.00000
O10 O 0.29378 0.07001 0.91831 1.00000
O11 O 0.62008 0.00994 0.76465 1.00000
O12 O 0.98510 0.24277 0.37524 1.00000
O13 O 0.00994 0.76465 0.62008 1.00000
O14 O 0.37524 0.98510 0.24277 1.00000
O15 O 0.70136 0.92854 0.08654 1.00000
O16 O 0.42854 0.20136 0.58654 1.00000
O17 O 0.20136 0.58654 0.42854 1.00000
O18 O 0.07001 0.91831 0.29378 1.00000
O19 O 0.76465 0.62008 0.00994 1.00000
O20 O 0.58654 0.42854 0.20136 1.00000
O21 O 0.91831 0.29378 0.07001 1.00000
O22 O 0.12008 0.26465 0.50994 1.00000
O23 O 0.50994 0.12008 0.26465 1.00000
O24 O 0.26465 0.50994 0.12008 1.00000
